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1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2728214b-9afa-4412-b97a-d5805a017291
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C90H150N20O22/c1-26-90(25,106-72(122)60(49-56-32-28-27-29-33-56)100-78(128)86(17,18)107-79(129)87(19,20)103-68(118)54(9)96-73(123)61-34-30-43-109(61)81(131)89(23,24)101-55(10)112)82(132)110-44-31-35-62(110)74(124)95-53(8)67(117)102-83(11,12)66(116)75(125)93-40-37-64(114)97-58(47-51(4)5)70(120)104-84(13,14)76(126)94-41-38-65(115)98-59(48-52(6)7)71(121)105-88(21,22)80(130)108-85(15,16)77(127)99-57(46-50(2)3)69(119)92-39-36-63(113)91-42-45-111/h27-29,32-33,50-54,57-62,66,111,116H,26,30-31,34-49H2,1-25H3,(H,91,113)(H,92,119)(H,93,125)(H,94,126)(H,95,124)(H,96,123)(H,97,114)(H,98,115)(H,99,127)(H,100,128)(H,101,112)(H,102,117)(H,103,118)(H,104,120)(H,105,121)(H,106,122)(H,107,129)(H,108,130)
InChI Key HWHOMWZHIGCMHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C90H150N20O22
Molecular Weight 1864.30 g/mol
Exact Mass 1863.12335649 g/mol
Topological Polar Surface Area (TPSA) 605.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -2.15
H-Bond Acceptor 22
H-Bond Donor 20
Rotatable Bonds 51

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(2-acetamido-2-methylpropanoyl)-N-[1-[[1-[[1-[[1-[[1-[2-[[1-[[3-hydroxy-4-[[3-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7470 74.70%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5891 58.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8424 84.24%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8664 86.64%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8132 81.32%
CYP3A4 inhibition + 0.7372 73.72%
CYP2C9 inhibition - 0.7895 78.95%
CYP2C19 inhibition - 0.6219 62.19%
CYP2D6 inhibition - 0.8387 83.87%
CYP1A2 inhibition - 0.9038 90.38%
CYP2C8 inhibition + 0.7418 74.18%
CYP inhibitory promiscuity - 0.8193 81.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.6508 65.08%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9097 90.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7177 71.77%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6425 64.25%
skin sensitisation - 0.8692 86.92%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8425 84.25%
Acute Oral Toxicity (c) III 0.6345 63.45%
Estrogen receptor binding - 0.6030 60.30%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.7941 79.41%
Glucocorticoid receptor binding + 0.8409 84.09%
Aromatase binding + 0.8197 81.97%
PPAR gamma + 0.7776 77.76%
Honey bee toxicity - 0.7485 74.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5235 52.35%
Fish aquatic toxicity + 0.6802 68.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.98% 98.95%
CHEMBL240 Q12809 HERG 99.21% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.16% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.41% 97.14%
CHEMBL230 P35354 Cyclooxygenase-2 96.39% 89.63%
CHEMBL1914 P06276 Butyrylcholinesterase 94.87% 95.00%
CHEMBL3837 P07711 Cathepsin L 94.56% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.55% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.40% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 94.18% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.89% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.22% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.22% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.79% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.61% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.88% 99.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.65% 98.24%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.63% 89.33%
CHEMBL2514 O95665 Neurotensin receptor 2 88.54% 100.00%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 87.62% 92.17%
CHEMBL5028 O14672 ADAM10 87.48% 97.50%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 86.78% 97.43%
CHEMBL2535 P11166 Glucose transporter 86.74% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.59% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.06% 95.34%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.79% 96.67%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.17% 97.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.03% 90.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.98% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.92% 96.47%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.89% 96.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.79% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.34% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.26% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.72% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.36% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.36% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.34% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.84% 95.89%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.79% 92.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.29% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.05% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.83% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.64% 93.03%
CHEMBL4208 P20618 Proteasome component C5 80.64% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162848391
LOTUS LTS0226023
wikiData Q104168461